(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H19ClN2O2S — CID 126063558

About (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126063558) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126063558
• Molecular Formula: C21H19ClN2O2S
• Molecular Weight: 398.92 g/mol
• Exact Mass: 398.09
• IUPAC Name: (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(N2CCCC2)ccc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O
• InChI: InChI=1S/C21H19ClN2O2S/c1-14-12-16(23-10-4-5-11-23)9-8-15(14)13-19-20(25)24(21(26)27-19)18-7-3-2-6-17(18)22/h2-3,6-9,12-13H,4-5,10-11H2,1H3/b19-13-
• InChIKey: UNNYQDWJBGFZIL-UYRXBGFRSA-N
• XLogP: 5.49
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126063558) is (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(N2CCCC2)ccc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O.

What is the InChIKey of (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UNNYQDWJBGFZIL-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-14-12-16(23-10-4-5-11-23)9-8-15(14)13-19-20(25)24(21(26)27-19)18-7-3-2-6-17(18)22/h2-3,6-9,12-13H,4-5,10-11H2,1H3/b19-13-.

What are the key properties of (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.92 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126063558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).